GENERAL INFO

Title: terbinafine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431833
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H25N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -870.262185364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 -0.3210 0.2901 0.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6620 -136.6215 -127.9682 11.4539 1.1899 -4.3070

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Energies

Energy Value Units
SCF Done: -870.262185364 Eh
Zero-point correction 0.403138 Eh
Thermal correction to Energy 0.425029 Eh
Thermal correction to Enthalpy 0.425974 Eh
Thermal correction to Gibbs Free Energy 0.350825 Eh
Sum of electronic and zero-point Energies -869.859047 Eh
Sum of electronic and thermal Energies -869.837156 Eh
Sum of electronic and thermal Enthalpies -869.836212 Eh
Sum of electronic and thermal Free Energies -869.911361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 -0.3210 0.2901 0.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6620 -136.6215 -127.9682 11.4539 1.1899 -4.3070

JOB |

Energies

Energy Value Units
SCF Done: -870.262185364 Eh

Energy Value Units
HF -870.2621854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 -0.3210 0.2901 0.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6620 -136.6215 -127.9682 11.4539 1.1899 -4.3070

JOB |

Energies

Energy Value Units
SCF Done: -870.262185364 Eh

Energy Value Units
HF -870.2621854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7324 -0.3210 0.2901 0.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6620 -136.6215 -127.9682 11.4539 1.1899 -4.3070

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -870.320305794 Eh

Energy Value Units
HF -870.3203058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7137 -0.2900 0.2628 0.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9845 -136.4794 -128.0030 11.0844 1.1424 -4.1603

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